CID 54594582

2-[(2,2-difluoroethyl)sulfanyl]-5-fluoroaniline

Structural Information

Molecular Formula
C8H8F3NS
SMILES
C1=CC(=C(C=C1F)N)SCC(F)F
InChI
InChI=1S/C8H8F3NS/c9-5-1-2-7(6(12)3-5)13-4-8(10)11/h1-3,8H,4,12H2
InChIKey
JJNXZUOUXQNKSW-UHFFFAOYSA-N
Compound name
2-(2,2-difluoroethylsulfanyl)-5-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.03296 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.040236 136.1
[M+Na]+ 230.022178 144.7
[M-H]- 206.025684 135.7
[M+NH4]+ 225.066783 155.2
[M+K]+ 245.996118 140.7
[M+H-H2O]+ 190.030220 127.6
[M+HCOO]- 252.031161 151.6
[M+CH3COO]- 266.046811 187.6
[M+Na-2H]- 228.007626 136.5
[M]+ 207.03241142 132.7
[M]- 207.03350858 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.